1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione

C29H25NO3 — CID 22026888

About 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione

1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione (PubChem CID 22026888) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione
• PubChem CID: 22026888
• Molecular Formula: C29H25NO3
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.18
• IUPAC Name: 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione
• SMILES: O=C(/C=C/c1ccc(CCCCc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C29H25NO3/c31-27(25-8-2-1-3-9-25)19-16-24-12-10-22(11-13-24)6-4-5-7-23-14-17-26(18-15-23)30-28(32)20-21-29(30)33/h1-3,8-21H,4-7H2/b19-16+
• InChIKey: JGMNBTMLZCLBNE-KNTRCKAVSA-N
• XLogP: 5.58
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione (CID 22026888) is 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione is O=C(/C=C/c1ccc(CCCCc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccccc1.

What is the InChIKey of 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione?

The InChIKey is JGMNBTMLZCLBNE-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H25NO3/c31-27(25-8-2-1-3-9-25)19-16-24-12-10-22(11-13-24)6-4-5-7-23-14-17-26(18-15-23)30-28(32)20-21-29(30)33/h1-3,8-21H,4-7H2/b19-16+.

What are the key properties of 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione?

1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 22026888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).